JTV-803 - Moligand™ , Inhibitor of coagulation factor X, CAS No.247131-06-2, Inhibitor of coagulation factor X

CAS: 247131-06-2 Cat. No.: J611285 PubChem CID: 9844392

GRADE & PURITY Moligand™

Synonyms

SCHEMBL6191447 | JTV803 | 4-(2-amidino-1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid | BDBM50157335 | 4-Piperidinecarboxylic acid, 4-(((2-(aminoiminomethyl)-1,2,3,4-tetrahydro-7-isoquinolinyl)oxy)methyl)-1-(4-py

Storage

Room temperature

Specifications

Sinónimos

SCHEMBL6191447 | JTV803 | 4-(2-amidino-1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-1-(pyridin-4-yl)piperidine-4-carboxylic acid | BDBM50157335 | 4-Piperidinecarboxylic acid, 4-(((2-(aminoiminomethyl)-1,2,3,4-tetrahydro-7-isoquinolinyl)oxy)methyl)-1-(4-py

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of coagulation factor X

Nombres e identificadores

Sonrisas canónicas

NC(=N)N1CCc2c(C1)cc(cc2)OCC1(CCN(CC1)c1ccncc1)C(=O)O

IUPAC Name

4-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxymethyl]-1-pyridin-4-ylpiperidine-4-carboxylic acid

InChIKey

MISBTXJXWSXZBF-UHFFFAOYSA-N

INCHI

1S/C22H27N5O3/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)

Isómeros SMILES

C1CN(CC2=C1C=CC(=C2)OCC3(CCN(CC3)C4=CC=NC=C4)C(=O)O)C(=N)N

PubChem CID

9844392

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Piperidinecarboxylic acids Phenol ethers Dialkylarylamines Alkyl aryl ethers Aminopyridines and derivatives Heteroaromatic compounds Amino acids Guanidines Monocarboxylic acids and derivatives Azacyclic compounds Carboximidamides Carboxylic acids Carbonyl compounds Imines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Piperidinecarboxylic acid - Phenol ether - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Alkyl aryl ether - Aminopyridine - Piperidine - Pyridine - Benzenoid - Heteroaromatic compound - Tertiary amine - Amino acid or derivatives - Amino acid - Guanidine - Azacycle - Carboximidamide - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Imine - Organonitrogen compound - Organooxygen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Objetivos asociados (humanos)

F10 Tclin Coagulation factor X (1 Activities)

Discover Target: F10

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propiedades químicas y físicas

• Peso molecular: 409.500 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 409.211 Da
• Monoisotopic Mass: 409.211 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 616.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Preguntas frecuentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 247131-06-2. InChIKey MISBTXJXWSXZBF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.